The spds*p*+Δ tight binding model for 3C-SiC

Abstract

In this study, we propose a novel model for crystals containing second-period elements. Adopting the sp3d5s*p*3+∆ tight-binding model, which accounts for the influence of spin–orbit coupling on 3C-SiC, including carbon atoms as second-period elements, we calculate the energy band structure. The Slater–Koster parameters used in the calculations were optimized to experimental values, such as the band gap energy and effective mass, using the covariance matrix adaptation evolution strategy algorithm, a black-box optimization method suitable for such applications. The optimized energy band structure accurately represents the experimental data, confirming the significant impact of p* orbitals near the band gap through projected density of states calculations.